(3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one

C13H10ClF3O2 — CID 24886643

IUPAC(3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one
SMILESC[C@H]1C(=O)OC(C(F)(F)F)=C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3O2/c1-7-10(8-2-4-9(14)5-3-8)6-11(13(15,16)17)19-12(7)18/h2-7,10H,1H3/t7-,10+/m1/s1
InChIKeyGHTGMIYZOQWVPJ-XCBNKYQSSA-N
MW290.67 g/mol
LogP4.06
Rot. Bonds1

About (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one

(3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one (PubChem CID 24886643) has the molecular formula C13H10ClF3O2 and a molecular weight of 290.67 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one
PubChem CID24886643
Molecular FormulaC13H10ClF3O2
Molecular Weight290.67 g/mol
Exact Mass290.03
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one
SMILESC[C@H]1C(=O)OC(C(F)(F)F)=C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C13H10ClF3O2/c1-7-10(8-2-4-9(14)5-3-8)6-11(13(15,16)17)19-12(7)18/h2-7,10H,1H3/t7-,10+/m1/s1
InChIKeyGHTGMIYZOQWVPJ-XCBNKYQSSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one (CID 24886643) is (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one is C[C@H]1C(=O)OC(C(F)(F)F)=C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one?
The InChIKey is GHTGMIYZOQWVPJ-XCBNKYQSSA-N. The full InChI is InChI=1S/C13H10ClF3O2/c1-7-10(8-2-4-9(14)5-3-8)6-11(13(15,16)17)19-12(7)18/h2-7,10H,1H3/t7-,10+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one?
(3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one has a molecular weight of 290.67 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)-3-methyl-6-(trifluoromethyl)-3,4-dihydropyran-2-one is sourced from PubChem (CID 24886643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).